N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine

C15H14ClN5O3 — CID 133432313

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Cl)cc1CN(C)c1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C15H14ClN5O3/c1-19(9-10-7-11(16)3-4-12(10)24-2)14-6-5-13-17-8-15(21(22)23)20(13)18-14/h3-8H,9H2,1-2H3
InChIKeyIGJXCBIZRHUQKS-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.94
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133432313) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133432313
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Cl)cc1CN(C)c1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C15H14ClN5O3/c1-19(9-10-7-11(16)3-4-12(10)24-2)14-6-5-13-17-8-15(21(22)23)20(13)18-14/h3-8H,9H2,1-2H3
InChIKeyIGJXCBIZRHUQKS-UHFFFAOYSA-N
XLogP2.94
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-6-(trifluoromethyl)pyridazin-3-amine
CID 133432314
N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419819
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 686064
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
N-[(2-methoxy-5-methylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095996
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 171324276
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 9136571

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133432313) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine is COc1ccc(Cl)cc1CN(C)c1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is IGJXCBIZRHUQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-19(9-10-7-11(16)3-4-12(10)24-2)14-6-5-13-17-8-15(21(22)23)20(13)18-14/h3-8H,9H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 347.76 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).